Crystallography Open Database

Information card for entry 2020759

2020758 << 2020759 >> 2020760

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Structure parameters

Chemical name	Ammonium bis[(<i>R</i>)-mandelato]borate
Formula	C16 H16 B N O6
Calculated formula	C16 H16 B N O6
SMILES	[NH4+].[B]12(OC(=O)[C@H](O1)c1ccccc1)OC(=O)[C@H](O2)c1ccccc1
Title of publication	Chiral bis(mandelato)borate salts for resolution <i>via</i> metathesis crystallization
Authors of publication	Wong, Lawrence W.-Y.; Kan, Jack W.-H.; Sung, Herman H.-Y.; Williams, Ian D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	8
a	7.49015 ± 0.00016 Å
b	8.24219 ± 0.00013 Å
c	13.275 ± 0.0003 Å
α	90°
β	92.8753 ± 0.0019°
γ	90°
Cell volume	818.5 ± 0.03 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
198914 (current)	2017-07-22	cif/ hkl/ Adding structures of 2020758, 2020759, 2020760 via cif-deposit CGI script.	2020759.cif 2020759.hkl